GENERAL INFO

Title: 000094769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.870420957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6851 1.2860 -0.6548 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5586 -85.9363 -80.6692 -5.7280 2.6536 2.5167

JOB |

Energies

Energy Value Units
SCF Done: -580.870442684 Eh
Zero-point correction 0.291934 Eh
Thermal correction to Energy 0.305416 Eh
Thermal correction to Enthalpy 0.306360 Eh
Thermal correction to Gibbs Free Energy 0.250418 Eh
Sum of electronic and zero-point Energies -580.578509 Eh
Sum of electronic and thermal Energies -580.565027 Eh
Sum of electronic and thermal Enthalpies -580.564083 Eh
Sum of electronic and thermal Free Energies -580.620025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6932 1.2871 0.6442 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6419 -85.8653 -80.6743 5.8148 2.6032 -2.4918

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